1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

C8H14O6 — CID 57273616

IUPAC1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-4(10)8(13)3-14-5(2-9)6(11)7(8)12/h5-7,9,11-13H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyHLDKALXFOFQLFD-VGRMVHKJSA-N
MW206.19 g/mol
LogP-2.58
Rot. Bonds2

About 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone

1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (PubChem CID 57273616) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
PubChem CID57273616
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
SMILESCC(=O)[C@]1(O)CO[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O6/c1-4(10)8(13)3-14-5(2-9)6(11)7(8)12/h5-7,9,11-13H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyHLDKALXFOFQLFD-VGRMVHKJSA-N
XLogP-2.58
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone (CID 57273616) is 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is CC(=O)[C@]1(O)CO[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
The InChIKey is HLDKALXFOFQLFD-VGRMVHKJSA-N. The full InChI is InChI=1S/C8H14O6/c1-4(10)8(13)3-14-5(2-9)6(11)7(8)12/h5-7,9,11-13H,2-3H2,1H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone?
1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone has a molecular weight of 206.19 g/mol, XLogP of -2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone is sourced from PubChem (CID 57273616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).